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CHEMBRIDGE-ZINC00448172

 MMsINC code: MMs00617916
Type: Neutral
Formula: C20H27N3O2
SMILES:   O(CC(O)CN1CCN(CC1)c1ncccc1)c1cc(ccc1C)C
InChI:   InChI=1/C20H27N3O2/c1-16-6-7-17(2)19(13-16)25-15-18(24)14-22-9-11-23(12-10-22)20-5-3-4-8-21-20/h3-8,13,18,24H,9-12,14-15H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -2.68871  SlogP: 2.26034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320227  Sterimol/B1: 2.23291  Sterimol/B2: 2.76247  Sterimol/B3: 4.30854
  Sterimol/B4: 7.5226  Sterimol/L: 20.3891 
 
 Surface and Volume Properties
  Accessible surface: 652.236  Positive charged surface: 478.606  Negative charged surface: 173.63  Volume: 349.5
  Hydrophobic surface: 589.688  Hydrophilic surface: 62.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00617917
CHEMBRIDGE-ZINC00448172